(E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol

C20H36O3 — CID 14240398

IUPAC(E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol
SMILESC/C(=C\CO)[C@@H](O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C20H36O3/c1-14(8-12-21)15(22)13-17-19(4)10-6-9-18(2,3)16(19)7-11-20(17,5)23/h8,15-17,21-23H,6-7,9-13H2,1-5H3/b14-8+/t15-,16-,17+,19-,20+/m0/s1
InChIKeyAWCMRYGZCXYBDX-JTXWAJLESA-N
MW324.50 g/mol
LogP3.67
Rot. Bonds4

About (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol

(E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol (PubChem CID 14240398) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol.

Molecular Properties

Compound Name(E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol
PubChem CID14240398
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name(E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol
SMILESC/C(=C\CO)[C@@H](O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C20H36O3/c1-14(8-12-21)15(22)13-17-19(4)10-6-9-18(2,3)16(19)7-11-20(17,5)23/h8,15-17,21-23H,6-7,9-13H2,1-5H3/b14-8+/t15-,16-,17+,19-,20+/m0/s1
InChIKeyAWCMRYGZCXYBDX-JTXWAJLESA-N
XLogP3.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol?
The IUPAC name of (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol (CID 14240398) is (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol.
What is the SMILES notation for (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol?
The canonical SMILES for (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol is C/C(=C\CO)[C@@H](O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol?
The InChIKey is AWCMRYGZCXYBDX-JTXWAJLESA-N. The full InChI is InChI=1S/C20H36O3/c1-14(8-12-21)15(22)13-17-19(4)10-6-9-18(2,3)16(19)7-11-20(17,5)23/h8,15-17,21-23H,6-7,9-13H2,1-5H3/b14-8+/t15-,16-,17+,19-,20+/m0/s1.
What are the key properties of (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol?
(E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol has a molecular weight of 324.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol is sourced from PubChem (CID 14240398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).