methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate

C18H26O4 — CID 162958858

IUPACmethyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O4/c1-10(2)13-7-6-11(3)14-9-17(22-12(4)19)16(8-15(13)14)18(20)21-5/h8,10,13,15,17H,6-7,9H2,1-5H3/t13-,15-,17-/m0/s1
InChIKeyLUKCLUMJLVKJTI-QRTARXTBSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds3

About methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate

methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 162958858) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID162958858
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O4/c1-10(2)13-7-6-11(3)14-9-17(22-12(4)19)16(8-15(13)14)18(20)21-5/h8,10,13,15,17H,6-7,9H2,1-5H3/t13-,15-,17-/m0/s1
InChIKeyLUKCLUMJLVKJTI-QRTARXTBSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 162958858) is methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is COC(=O)C1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is LUKCLUMJLVKJTI-QRTARXTBSA-N. The full InChI is InChI=1S/C18H26O4/c1-10(2)13-7-6-11(3)14-9-17(22-12(4)19)16(8-15(13)14)18(20)21-5/h8,10,13,15,17H,6-7,9H2,1-5H3/t13-,15-,17-/m0/s1.
What are the key properties of methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 162958858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).