(4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

C24H32O3 — CID 46885989

IUPAC(4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC2OC1C1CCOC21
InChIInChI=1S/C24H32O3/c1-14-12-18(25)22-23(2,3)9-5-10-24(22,4)17(14)7-6-15-13-19-21-16(8-11-26-21)20(15)27-19/h6-7,12-13,16-17,19-22H,5,8-11H2,1-4H3/b7-6+/t16?,17-,19?,20?,21?,22-,24+/m0/s1
InChIKeyVCFHNRJKQMBEQO-SZRAVVITSA-N
MW368.52 g/mol
LogP4.63
Rot. Bonds2

About (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

(4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 46885989) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID46885989
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC2OC1C1CCOC21
InChIInChI=1S/C24H32O3/c1-14-12-18(25)22-23(2,3)9-5-10-24(22,4)17(14)7-6-15-13-19-21-16(8-11-26-21)20(15)27-19/h6-7,12-13,16-17,19-22H,5,8-11H2,1-4H3/b7-6+/t16?,17-,19?,20?,21?,22-,24+/m0/s1
InChIKeyVCFHNRJKQMBEQO-SZRAVVITSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (CID 46885989) is (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC2OC1C1CCOC21.
What is the InChIKey of (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is VCFHNRJKQMBEQO-SZRAVVITSA-N. The full InChI is InChI=1S/C24H32O3/c1-14-12-18(25)22-23(2,3)9-5-10-24(22,4)17(14)7-6-15-13-19-21-16(8-11-26-21)20(15)27-19/h6-7,12-13,16-17,19-22H,5,8-11H2,1-4H3/b7-6+/t16?,17-,19?,20?,21?,22-,24+/m0/s1.
What are the key properties of (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
(4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 368.52 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-[(E)-2-(3,10-dioxatricyclo[5.2.1.02,6]dec-8-en-8-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 46885989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).