(3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

C28H38O5 — CID 44566339

IUPAC(3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@@H]2[C@H](CC[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2(C)C)[C@H]1CC[C@H](C)CC(=O)O
InChIInChI=1S/C28H38O5/c1-18(17-26(30)31)5-12-22-19(2)6-14-24-23(22)13-15-25(28(24,3)4)33-27(32)16-9-20-7-10-21(29)11-8-20/h6-11,16,18,22-25,29H,5,12-15,17H2,1-4H3,(H,30,31)/b16-9+/t18-,22-,23+,24+,25-/m0/s1
InChIKeyZSKLTPLHCIUPKA-LOWUFNJHSA-N
MW454.61 g/mol
LogP6.23
Rot. Bonds8

About (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

(3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 44566339) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID44566339
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@@H]2[C@H](CC[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2(C)C)[C@H]1CC[C@H](C)CC(=O)O
InChIInChI=1S/C28H38O5/c1-18(17-26(30)31)5-12-22-19(2)6-14-24-23(22)13-15-25(28(24,3)4)33-27(32)16-9-20-7-10-21(29)11-8-20/h6-11,16,18,22-25,29H,5,12-15,17H2,1-4H3,(H,30,31)/b16-9+/t18-,22-,23+,24+,25-/m0/s1
InChIKeyZSKLTPLHCIUPKA-LOWUFNJHSA-N
XLogP6.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (CID 44566339) is (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid is CC1=CC[C@@H]2[C@H](CC[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2(C)C)[C@H]1CC[C@H](C)CC(=O)O.
What is the InChIKey of (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is ZSKLTPLHCIUPKA-LOWUFNJHSA-N. The full InChI is InChI=1S/C28H38O5/c1-18(17-26(30)31)5-12-22-19(2)6-14-24-23(22)13-15-25(28(24,3)4)33-27(32)16-9-20-7-10-21(29)11-8-20/h6-11,16,18,22-25,29H,5,12-15,17H2,1-4H3,(H,30,31)/b16-9+/t18-,22-,23+,24+,25-/m0/s1.
What are the key properties of (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
(3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 454.61 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 44566339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).