4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid

C24H42O6 — CID 163056591

IUPAC4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
SMILESC[C@H](CCO)CC[C@H]1[C@]2(C)CCC[C@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C24H42O6/c1-17(11-15-25)6-7-19-23(3)13-5-12-22(2,18(23)10-14-24(19,4)29)16-30-21(28)9-8-20(26)27/h17-19,25,29H,5-16H2,1-4H3,(H,26,27)/t17-,18+,19-,22+,23+,24-/m0/s1
InChIKeyKKFOXGDCQYTVQD-FQPQROGGSA-N
MW426.59 g/mol
LogP4.17
Rot. Bonds10

About 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid

4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 163056591) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID163056591
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
SMILESC[C@H](CCO)CC[C@H]1[C@]2(C)CCC[C@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C24H42O6/c1-17(11-15-25)6-7-19-23(3)13-5-12-22(2,18(23)10-14-24(19,4)29)16-30-21(28)9-8-20(26)27/h17-19,25,29H,5-16H2,1-4H3,(H,26,27)/t17-,18+,19-,22+,23+,24-/m0/s1
InChIKeyKKFOXGDCQYTVQD-FQPQROGGSA-N
XLogP4.17
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid (CID 163056591) is 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid is C[C@H](CCO)CC[C@H]1[C@]2(C)CCC[C@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@]1(C)O.
What is the InChIKey of 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is KKFOXGDCQYTVQD-FQPQROGGSA-N. The full InChI is InChI=1S/C24H42O6/c1-17(11-15-25)6-7-19-23(3)13-5-12-22(2,18(23)10-14-24(19,4)29)16-30-21(28)9-8-20(26)27/h17-19,25,29H,5-16H2,1-4H3,(H,26,27)/t17-,18+,19-,22+,23+,24-/m0/s1.
What are the key properties of 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid?
4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 426.59 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 163056591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).