[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C28H48O7 — CID 177429333

IUPAC[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESC=C[C@@](C)(CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H48O7/c1-9-26(6,35-24-22(31)21(30)23(17(2)33-24)34-18(3)29)15-11-20-27(7)14-10-13-25(4,5)19(27)12-16-28(20,8)32/h9,17,19-24,30-32H,1,10-16H2,2-8H3/t17-,19-,20+,21+,22+,23+,24-,26-,27-,28+/m0/s1
InChIKeyBZIABTXGWXMDPP-BEMJUBKZSA-N
MW496.69 g/mol
LogP4.12
Rot. Bonds7

About [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 177429333) has the molecular formula C28H48O7 and a molecular weight of 496.69 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID177429333
Molecular FormulaC28H48O7
Molecular Weight496.69 g/mol
Exact Mass496.34
IUPAC Name[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESC=C[C@@](C)(CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H48O7/c1-9-26(6,35-24-22(31)21(30)23(17(2)33-24)34-18(3)29)15-11-20-27(7)14-10-13-25(4,5)19(27)12-16-28(20,8)32/h9,17,19-24,30-32H,1,10-16H2,2-8H3/t17-,19-,20+,21+,22+,23+,24-,26-,27-,28+/m0/s1
InChIKeyBZIABTXGWXMDPP-BEMJUBKZSA-N
XLogP4.12
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-2-[(3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 11092022
(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24762420
(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24762419
2-[[6-hydroxy-1,4a,6-trimethyl-5-[3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162993006
(2S,4R,5R)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 134766578
[(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 14705358
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
(1S,2S,4aS,8aS)-1-[(2S)-2-hydroxy-2-methylbut-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 40557053
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 177429333) is [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is C=C[C@@](C)(CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is BZIABTXGWXMDPP-BEMJUBKZSA-N. The full InChI is InChI=1S/C28H48O7/c1-9-26(6,35-24-22(31)21(30)23(17(2)33-24)34-18(3)29)15-11-20-27(7)14-10-13-25(4,5)19(27)12-16-28(20,8)32/h9,17,19-24,30-32H,1,10-16H2,2-8H3/t17-,19-,20+,21+,22+,23+,24-,26-,27-,28+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 496.69 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 177429333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).