(E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal

C20H32O3 — CID 163104765

IUPAC(E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal
SMILESCC1=CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C/C=O
InChIInChI=1S/C20H32O3/c1-13(10-11-21)6-8-15-14(2)7-9-17-19(3,4)18(23)16(22)12-20(15,17)5/h7,10-11,15-18,22-23H,6,8-9,12H2,1-5H3/b13-10+/t15-,16+,17-,18-,20+/m1/s1
InChIKeyKQYCLDHQGYRDHM-IHKOOHSLSA-N
MW320.47 g/mol
LogP3.65
Rot. Bonds4

About (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal

(E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal (PubChem CID 163104765) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal.

Molecular Properties

Compound Name(E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal
PubChem CID163104765
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal
SMILESCC1=CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C/C=O
InChIInChI=1S/C20H32O3/c1-13(10-11-21)6-8-15-14(2)7-9-17-19(3,4)18(23)16(22)12-20(15,17)5/h7,10-11,15-18,22-23H,6,8-9,12H2,1-5H3/b13-10+/t15-,16+,17-,18-,20+/m1/s1
InChIKeyKQYCLDHQGYRDHM-IHKOOHSLSA-N
XLogP3.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal?
The IUPAC name of (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal (CID 163104765) is (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal.
What is the SMILES notation for (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal?
The canonical SMILES for (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal is CC1=CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C/C=O.
What is the InChIKey of (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal?
The InChIKey is KQYCLDHQGYRDHM-IHKOOHSLSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(10-11-21)6-8-15-14(2)7-9-17-19(3,4)18(23)16(22)12-20(15,17)5/h7,10-11,15-18,22-23H,6,8-9,12H2,1-5H3/b13-10+/t15-,16+,17-,18-,20+/m1/s1.
What are the key properties of (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal?
(E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal has a molecular weight of 320.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal is sourced from PubChem (CID 163104765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).