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

C18H26O4 — CID 162935736

IUPACmethyl (6S,8S,8aR)-6-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)[C@@H](OC(C)=O)C[C@H]2C(C)C)CC1
InChIInChI=1S/C18H26O4/c1-10(2)15-9-17(22-12(4)19)11(3)14-7-6-13(8-16(14)15)18(20)21-5/h8,10,15-17H,6-7,9H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyWCOZBLGMBYYKTP-BBWFWOEESA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds3

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

methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 162935736) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID162935736
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (6S,8S,8aR)-6-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)[C@@H](OC(C)=O)C[C@H]2C(C)C)CC1
InChIInChI=1S/C18H26O4/c1-10(2)15-9-17(22-12(4)19)11(3)14-7-6-13(8-16(14)15)18(20)21-5/h8,10,15-17H,6-7,9H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyWCOZBLGMBYYKTP-BBWFWOEESA-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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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
Dehydromonacolin K
CID 71315317
Sedanolide
CID 5018391
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
Cembratetraene-16,2:19,6-diolide
CID 23815258
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
MKN-003a
CID 11075054
Neotussilagolactone
CID 131751132
Ovatodiolide
CID 38347030
Neocnidilide
CID 3083857

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 162935736) is methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (6S,8S,8aR)-6-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)[C@@H](OC(C)=O)C[C@H]2C(C)C)CC1.
What is the InChIKey of methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is WCOZBLGMBYYKTP-BBWFWOEESA-N. The full InChI is InChI=1S/C18H26O4/c1-10(2)15-9-17(22-12(4)19)11(3)14-7-6-13(8-16(14)15)18(20)21-5/h8,10,15-17H,6-7,9H2,1-5H3/t15-,16+,17-/m0/s1.
What are the key properties of methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
methyl (6S,8S,8aR)-6-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 (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 162935736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).