(3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate

C20H31O3- — CID 135047755

IUPAC(3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate
SMILESCOC(=O)C1=C([O-])[C@H]2CCC(/C(C)=C\C(C)C(C)C)[C@@]2(C)CC1
InChIInChI=1S/C20H32O3/c1-12(2)13(3)11-14(4)16-7-8-17-18(21)15(19(22)23-6)9-10-20(16,17)5/h11-13,16-17,21H,7-10H2,1-6H3/p-1/b14-11-/t13?,16?,17-,20-/m1/s1
InChIKeyHDEKGURNVKEBIB-HLNNJFBKSA-M
MW319.47 g/mol
LogP3.84
Rot. Bonds4

About (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate

(3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate (PubChem CID 135047755) has the molecular formula C20H31O3- and a molecular weight of 319.47 g/mol. Its IUPAC name is (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate.

Molecular Properties

Compound Name(3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate
PubChem CID135047755
Molecular FormulaC20H31O3-
Molecular Weight319.47 g/mol
Exact Mass319.23
IUPAC Name(3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate
SMILESCOC(=O)C1=C([O-])[C@H]2CCC(/C(C)=C\C(C)C(C)C)[C@@]2(C)CC1
InChIInChI=1S/C20H32O3/c1-12(2)13(3)11-14(4)16-7-8-17-18(21)15(19(22)23-6)9-10-20(16,17)5/h11-13,16-17,21H,7-10H2,1-6H3/p-1/b14-11-/t13?,16?,17-,20-/m1/s1
InChIKeyHDEKGURNVKEBIB-HLNNJFBKSA-M
XLogP3.84
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate with MolForge

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Launch Full Analysis

Related Compounds

(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Clavirolide B
CID 23426977
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
Juvabione
CID 442381
(1R,3E,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadeca-3,13-dien-15-one
CID 166634912
Boesenmaxane C
CID 164610931
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
Cespihypotin R
CID 25178793
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate?
The IUPAC name of (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate (CID 135047755) is (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate.
What is the SMILES notation for (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate?
The canonical SMILES for (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate is COC(=O)C1=C([O-])[C@H]2CCC(/C(C)=C\C(C)C(C)C)[C@@]2(C)CC1.
What is the InChIKey of (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate?
The InChIKey is HDEKGURNVKEBIB-HLNNJFBKSA-M. The full InChI is InChI=1S/C20H32O3/c1-12(2)13(3)11-14(4)16-7-8-17-18(21)15(19(22)23-6)9-10-20(16,17)5/h11-13,16-17,21H,7-10H2,1-6H3/p-1/b14-11-/t13?,16?,17-,20-/m1/s1.
What are the key properties of (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate?
(3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate has a molecular weight of 319.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-[(Z)-4,5-dimethylhex-2-en-2-yl]-5-methoxycarbonyl-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-olate is sourced from PubChem (CID 135047755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).