[(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid

C23H27NO4 — CID 68957008

IUPAC[(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CN(Cc3ccccc3)C(=O)O)CC[C@H]12
InChIInChI=1S/C23H27NO4/c1-16-7-6-10-19(11-12-20-17(2)22(25)28-21(20)13-16)15-24(23(26)27)14-18-8-4-3-5-9-18/h3-5,8-10,13,20-21H,2,6-7,11-12,14-15H2,1H3,(H,26,27)/b16-13+,19-10-/t20-,21-/m1/s1
InChIKeyVNKBKLCBXFSAND-WZHKHFHHSA-N
MW381.47 g/mol
LogP4.71
Rot. Bonds4

About [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid

[(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid (PubChem CID 68957008) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid.

Molecular Properties

Compound Name[(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid
PubChem CID68957008
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CN(Cc3ccccc3)C(=O)O)CC[C@H]12
InChIInChI=1S/C23H27NO4/c1-16-7-6-10-19(11-12-20-17(2)22(25)28-21(20)13-16)15-24(23(26)27)14-18-8-4-3-5-9-18/h3-5,8-10,13,20-21H,2,6-7,11-12,14-15H2,1H3,(H,26,27)/b16-13+,19-10-/t20-,21-/m1/s1
InChIKeyVNKBKLCBXFSAND-WZHKHFHHSA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid with MolForge

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Related Compounds

(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 163032988
(6E,10E)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 11414390
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 24944968
(3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 24945058
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 118701730
[(3aS,6Z,10E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl (2R)-2-methylbutanoate
CID 162914351
[(3aS,6E,8R,9S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 162891451
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
CID 15602592
(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate
CID 167538122
[(3aR,5S,6E,10Z,11aR)-5-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
CID 163085750

Frequently Asked Questions

What is the IUPAC name of [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid?
The IUPAC name of [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid (CID 68957008) is [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid.
What is the SMILES notation for [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid?
The canonical SMILES for [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CN(Cc3ccccc3)C(=O)O)CC[C@H]12.
What is the InChIKey of [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid?
The InChIKey is VNKBKLCBXFSAND-WZHKHFHHSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-7-6-10-19(11-12-20-17(2)22(25)28-21(20)13-16)15-24(23(26)27)14-18-8-4-3-5-9-18/h3-5,8-10,13,20-21H,2,6-7,11-12,14-15H2,1H3,(H,26,27)/b16-13+,19-10-/t20-,21-/m1/s1.
What are the key properties of [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid?
[(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid has a molecular weight of 381.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid is sourced from PubChem (CID 68957008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).