(1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide

C18H24O3 — CID 158179701

IUPAC(1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide
SMILESCOc1ccc2c(c1)[C@@]1(C)CCC[C@@H](C)[C@@H]1CC2.O=C=O
InChIInChI=1S/C17H24O.CO2/c1-12-5-4-10-17(2)15(12)9-7-13-6-8-14(18-3)11-16(13)17;2-1-3/h6,8,11-12,15H,4-5,7,9-10H2,1-3H3;/t12-,15+,17+;/m1./s1
InChIKeyFYKXHVGKSFTDNX-VSTSFNLTSA-N
MW288.39 g/mol
LogP3.75
Rot. Bonds1

About (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide

(1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide (PubChem CID 158179701) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide.

Molecular Properties

Compound Name(1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide
PubChem CID158179701
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide
SMILESCOc1ccc2c(c1)[C@@]1(C)CCC[C@@H](C)[C@@H]1CC2.O=C=O
InChIInChI=1S/C17H24O.CO2/c1-12-5-4-10-17(2)15(12)9-7-13-6-8-14(18-3)11-16(13)17;2-1-3/h6,8,11-12,15H,4-5,7,9-10H2,1-3H3;/t12-,15+,17+;/m1./s1
InChIKeyFYKXHVGKSFTDNX-VSTSFNLTSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide with MolForge

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Related Compounds

(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 58886884
2-amino-N-(4b,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)acetamide
CID 142474618
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 132566320
6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
CID 67472797
(2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 66806738
6-methoxy-7b-methyl-2,3-dihydro-1aH-naphtho[1,2-b]oxirene
CID 54098142
1-cyclopentyl-6-methoxy-2,3-dihydroinden-1-ol
CID 79374780
1-(2,5-dimethoxyphenyl)-2-methylcyclopentan-1-ol
CID 65049668
(1S,10S,11S)-4-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-one
CID 98475276
(4bR,8aS,9S)-N-ethyl-3-methoxy-N,4b-dimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine
CID 155632379
methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
CID 146256432

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide?
The IUPAC name of (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide (CID 158179701) is (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide.
What is the SMILES notation for (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide?
The canonical SMILES for (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide is COc1ccc2c(c1)[C@@]1(C)CCC[C@@H](C)[C@@H]1CC2.O=C=O.
What is the InChIKey of (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide?
The InChIKey is FYKXHVGKSFTDNX-VSTSFNLTSA-N. The full InChI is InChI=1S/C17H24O.CO2/c1-12-5-4-10-17(2)15(12)9-7-13-6-8-14(18-3)11-16(13)17;2-1-3/h6,8,11-12,15H,4-5,7,9-10H2,1-3H3;/t12-,15+,17+;/m1./s1.
What are the key properties of (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide?
(1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide has a molecular weight of 288.39 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide is sourced from PubChem (CID 158179701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).