(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial

C20H30O3 — CID 5316650

IUPAC(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O
InChIInChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16?,17-,19+,20-/m1/s1
InChIKeyZAWCPGMKVKTLKI-VDMVXBFBSA-N
MW318.46 g/mol
LogP4.10
Rot. Bonds5

About (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial

(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial (PubChem CID 5316650) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial.

Molecular Properties

Compound Name(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
PubChem CID5316650
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O
InChIInChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16?,17-,19+,20-/m1/s1
InChIKeyZAWCPGMKVKTLKI-VDMVXBFBSA-N
XLogP4.10
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial?
The IUPAC name of (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial (CID 5316650) is (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial.
What is the SMILES notation for (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial?
The canonical SMILES for (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial is CC1(C)CCC[C@@]2(C)C1CC[C@@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O.
What is the InChIKey of (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial?
The InChIKey is ZAWCPGMKVKTLKI-VDMVXBFBSA-N. The full InChI is InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16?,17-,19+,20-/m1/s1.
What are the key properties of (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial?
(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial has a molecular weight of 318.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial is sourced from PubChem (CID 5316650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).