methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate

C29H46O6 — CID 57319281

IUPACmethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate
SMILESCC=C[C@]1(C)C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C29H46O6/c1-8-14-29(6)17-20-11-10-19(3)23(13-12-21(30)15-22(31)16-25(32)34-7)26(20)24(18-29)35-27(33)28(4,5)9-2/h8,10-11,14,19-20,22-24,26,31H,9,12-13,15-18H2,1-7H3/t19-,20-,22+,23-,24-,26-,29-/m0/s1
InChIKeyHHRZRZYCJRPWNC-DMRAOFOTSA-N
MW490.68 g/mol
LogP5.43
Rot. Bonds11

About methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate

methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate (PubChem CID 57319281) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate
PubChem CID57319281
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Namemethyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate
SMILESCC=C[C@]1(C)C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C29H46O6/c1-8-14-29(6)17-20-11-10-19(3)23(13-12-21(30)15-22(31)16-25(32)34-7)26(20)24(18-29)35-27(33)28(4,5)9-2/h8,10-11,14,19-20,22-24,26,31H,9,12-13,15-18H2,1-7H3/t19-,20-,22+,23-,24-,26-,29-/m0/s1
InChIKeyHHRZRZYCJRPWNC-DMRAOFOTSA-N
XLogP5.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate?
The IUPAC name of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate (CID 57319281) is methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate.
What is the SMILES notation for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate?
The canonical SMILES for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate is CC=C[C@]1(C)C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate?
The InChIKey is HHRZRZYCJRPWNC-DMRAOFOTSA-N. The full InChI is InChI=1S/C29H46O6/c1-8-14-29(6)17-20-11-10-19(3)23(13-12-21(30)15-22(31)16-25(32)34-7)26(20)24(18-29)35-27(33)28(4,5)9-2/h8,10-11,14,19-20,22-24,26,31H,9,12-13,15-18H2,1-7H3/t19-,20-,22+,23-,24-,26-,29-/m0/s1.
What are the key properties of methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate?
methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate has a molecular weight of 490.68 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-6-prop-1-enyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-5-oxoheptanoate is sourced from PubChem (CID 57319281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).