(E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid

C20H32O3 — CID 154812593

IUPAC(E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC=C1[C@@H](O)C[C@@]2(C)[C@@H](C)CCC[C@@H]2[C@@]1(C)CC/C(C)=C/C(=O)O
InChIInChI=1S/C20H32O3/c1-13(11-18(22)23)9-10-19(4)15(3)16(21)12-20(5)14(2)7-6-8-17(19)20/h11,14,16-17,21H,3,6-10,12H2,1-2,4-5H3,(H,22,23)/b13-11+/t14-,16-,17+,19-,20-/m0/s1
InChIKeyRRGXTNAHUODMQF-QFFKMUHGSA-N
MW320.47 g/mol
LogP4.57
Rot. Bonds4

About (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid

(E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 154812593) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID154812593
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC=C1[C@@H](O)C[C@@]2(C)[C@@H](C)CCC[C@@H]2[C@@]1(C)CC/C(C)=C/C(=O)O
InChIInChI=1S/C20H32O3/c1-13(11-18(22)23)9-10-19(4)15(3)16(21)12-20(5)14(2)7-6-8-17(19)20/h11,14,16-17,21H,3,6-10,12H2,1-2,4-5H3,(H,22,23)/b13-11+/t14-,16-,17+,19-,20-/m0/s1
InChIKeyRRGXTNAHUODMQF-QFFKMUHGSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid (CID 154812593) is (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid is C=C1[C@@H](O)C[C@@]2(C)[C@@H](C)CCC[C@@H]2[C@@]1(C)CC/C(C)=C/C(=O)O.
What is the InChIKey of (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is RRGXTNAHUODMQF-QFFKMUHGSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(11-18(22)23)9-10-19(4)15(3)16(21)12-20(5)14(2)7-6-8-17(19)20/h11,14,16-17,21H,3,6-10,12H2,1-2,4-5H3,(H,22,23)/b13-11+/t14-,16-,17+,19-,20-/m0/s1.
What are the key properties of (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
(E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 320.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,3S,4aS,5S,8aS)-3-hydroxy-1,4a,5-trimethyl-2-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 154812593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).