(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

C26H44O5 — CID 134766578

IUPAC(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
SMILESC=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC(C)[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C26H44O5/c1-8-25(6,31-23-22(29)21(28)20(27)17(3)30-23)15-12-18-16(2)10-11-19-24(4,5)13-9-14-26(18,19)7/h8,10,17-23,27-29H,1,9,11-15H2,2-7H3/t17?,18-,19-,20-,21+,22?,23-,25-,26+/m0/s1
InChIKeySHBMAOBNYQEHHP-GOGYNWEZSA-N
MW436.63 g/mol
LogP4.35
Rot. Bonds6

About (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

(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 (PubChem CID 134766578) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134766578
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(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
SMILESC=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC(C)[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C26H44O5/c1-8-25(6,31-23-22(29)21(28)20(27)17(3)30-23)15-12-18-16(2)10-11-19-24(4,5)13-9-14-26(18,19)7/h8,10,17-23,27-29H,1,9,11-15H2,2-7H3/t17?,18-,19-,20-,21+,22?,23-,25-,26+/m0/s1
InChIKeySHBMAOBNYQEHHP-GOGYNWEZSA-N
XLogP4.35
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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
(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
CID 134785769
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
[(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
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
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,4aR,5S,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162924368
(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
(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-2-[(3S)-5-[(1S,2R,4S,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 163065086
(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 102146304
N-[(Z)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]hydroxylamine
CID 129421520

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC(C)[C@H](O)[C@@H](O)C1O.
What is the InChIKey of (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?
The InChIKey is SHBMAOBNYQEHHP-GOGYNWEZSA-N. The full InChI is InChI=1S/C26H44O5/c1-8-25(6,31-23-22(29)21(28)20(27)17(3)30-23)15-12-18-16(2)10-11-19-24(4,5)13-9-14-26(18,19)7/h8,10,17-23,27-29H,1,9,11-15H2,2-7H3/t17?,18-,19-,20-,21+,22?,23-,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134766578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).