[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

C28H40O7 — CID 23426263

IUPAC[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILESCC(=O)OC1C(O)C(C)OC(Oc2c(O)c(C)c3c4c2[C@H](C)CC[C@H]4[C@H](C)C[C@H]3C=C(C)C)C1O
InChIInChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)23(30)26(20)35-28-25(32)27(34-17(7)29)24(31)16(6)33-28/h10,13-14,16,18-19,24-25,27-28,30-32H,8-9,11H2,1-7H3/t13-,14-,16?,18-,19+,24?,25?,27?,28?/m1/s1
InChIKeyMPMPOGJFRKACCV-SPMNQTINSA-N
MW488.62 g/mol
LogP4.55
Rot. Bonds4

About [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate (PubChem CID 23426263) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
PubChem CID23426263
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILESCC(=O)OC1C(O)C(C)OC(Oc2c(O)c(C)c3c4c2[C@H](C)CC[C@H]4[C@H](C)C[C@H]3C=C(C)C)C1O
InChIInChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)23(30)26(20)35-28-25(32)27(34-17(7)29)24(31)16(6)33-28/h10,13-14,16,18-19,24-25,27-28,30-32H,8-9,11H2,1-7H3/t13-,14-,16?,18-,19+,24?,25?,27?,28?/m1/s1
InChIKeyMPMPOGJFRKACCV-SPMNQTINSA-N
XLogP4.55
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate with MolForge

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Related Compounds

(4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol
CID 54232150
[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate
CID 10299154
[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
CID 72787586
[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
CID 10983529
[(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-methyloxan-3-yl] acetate
CID 101247929
[2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 20981770
1-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylphenyl]ethanone
CID 142405669
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
CID 44584537
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
[(2R,3S,4R,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 163188046
[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891

Frequently Asked Questions

What is the IUPAC name of [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The IUPAC name of [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate (CID 23426263) is [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The canonical SMILES for [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate is CC(=O)OC1C(O)C(C)OC(Oc2c(O)c(C)c3c4c2[C@H](C)CC[C@H]4[C@H](C)C[C@H]3C=C(C)C)C1O.
What is the InChIKey of [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The InChIKey is MPMPOGJFRKACCV-SPMNQTINSA-N. The full InChI is InChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)23(30)26(20)35-28-25(32)27(34-17(7)29)24(31)16(6)33-28/h10,13-14,16,18-19,24-25,27-28,30-32H,8-9,11H2,1-7H3/t13-,14-,16?,18-,19+,24?,25?,27?,28?/m1/s1.
What are the key properties of [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate has a molecular weight of 488.62 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 23426263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).