ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate

C23H38O4 — CID 164671697

IUPACethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
SMILESC/C=C\[C@@]1(C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CC(=O)OCC
InChIInChI=1S/C23H38O4/c1-8-12-22(6)13-10-17-21(4,5)19(27-16(3)24)11-14-23(17,7)18(22)15-20(25)26-9-2/h8,12,17-19H,9-11,13-15H2,1-7H3/b12-8-/t17-,18+,19-,22-,23-/m0/s1
InChIKeyWCQUNTDKVSFXNM-JMRJWRFDSA-N
MW378.55 g/mol
LogP5.31
Rot. Bonds5

About ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate

ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate (PubChem CID 164671697) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
PubChem CID164671697
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Nameethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
SMILESC/C=C\[C@@]1(C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CC(=O)OCC
InChIInChI=1S/C23H38O4/c1-8-12-22(6)13-10-17-21(4,5)19(27-16(3)24)11-14-23(17,7)18(22)15-20(25)26-9-2/h8,12,17-19H,9-11,13-15H2,1-7H3/b12-8-/t17-,18+,19-,22-,23-/m0/s1
InChIKeyWCQUNTDKVSFXNM-JMRJWRFDSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate (CID 164671697) is ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate is C/C=C\[C@@]1(C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?
The InChIKey is WCQUNTDKVSFXNM-JMRJWRFDSA-N. The full InChI is InChI=1S/C23H38O4/c1-8-12-22(6)13-10-17-21(4,5)19(27-16(3)24)11-14-23(17,7)18(22)15-20(25)26-9-2/h8,12,17-19H,9-11,13-15H2,1-7H3/b12-8-/t17-,18+,19-,22-,23-/m0/s1.
What are the key properties of ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?
ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate has a molecular weight of 378.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate is sourced from PubChem (CID 164671697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).