(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C22H38O5 — CID 163022726

IUPAC(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESCC(=O)OCC[C@@H](C)CC[C@H]1[C@]2(C)CCC[C@](C)(C(=O)O)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C22H38O5/c1-15(10-14-27-16(2)23)7-8-18-20(3)11-6-12-21(4,19(24)25)17(20)9-13-22(18,5)26/h15,17-18,26H,6-14H2,1-5H3,(H,24,25)/t15-,17-,18-,20+,21-,22-/m0/s1
InChIKeyFMKVBEYZAOIOFC-DOWBZYPLSA-N
MW382.54 g/mol
LogP4.41
Rot. Bonds7

About (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 163022726) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID163022726
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESCC(=O)OCC[C@@H](C)CC[C@H]1[C@]2(C)CCC[C@](C)(C(=O)O)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C22H38O5/c1-15(10-14-27-16(2)23)7-8-18-20(3)11-6-12-21(4,19(24)25)17(20)9-13-22(18,5)26/h15,17-18,26H,6-14H2,1-5H3,(H,24,25)/t15-,17-,18-,20+,21-,22-/m0/s1
InChIKeyFMKVBEYZAOIOFC-DOWBZYPLSA-N
XLogP4.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 163022726) is (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is CC(=O)OCC[C@@H](C)CC[C@H]1[C@]2(C)CCC[C@](C)(C(=O)O)[C@H]2CC[C@]1(C)O.
What is the InChIKey of (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is FMKVBEYZAOIOFC-DOWBZYPLSA-N. The full InChI is InChI=1S/C22H38O5/c1-15(10-14-27-16(2)23)7-8-18-20(3)11-6-12-21(4,19(24)25)17(20)9-13-22(18,5)26/h15,17-18,26H,6-14H2,1-5H3,(H,24,25)/t15-,17-,18-,20+,21-,22-/m0/s1.
What are the key properties of (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 382.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 163022726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).