(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde

C21H30O2 — CID 24764342

IUPAC(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@](C)(C=O)CCC[C@]21C
InChIInChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(19(15)23-5)8-10-18-20(3,13-22)11-6-12-21(17,18)4/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21+/m0/s1
InChIKeyUPHOOHNVEDZTIU-SESVDKBCSA-N
MW314.47 g/mol
LogP5.03
Rot. Bonds3

About (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde

(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde (PubChem CID 24764342) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
PubChem CID24764342
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@](C)(C=O)CCC[C@]21C
InChIInChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(19(15)23-5)8-10-18-20(3,13-22)11-6-12-21(17,18)4/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21+/m0/s1
InChIKeyUPHOOHNVEDZTIU-SESVDKBCSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 52912943
(4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 11336036
2-[(1S,4aS,10aS)-8-fluoro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]acetic acid
CID 145123733
(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol
CID 53382326
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950405
(4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950406
(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol
CID 11781571
(5,8-dimethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
CID 19029827
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 10840957
(1S,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 101109039
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,7-diol
CID 162849911

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde?
The IUPAC name of (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde (CID 24764342) is (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde.
What is the SMILES notation for (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde?
The canonical SMILES for (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde is COc1c(C(C)C)ccc2c1CC[C@H]1[C@](C)(C=O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde?
The InChIKey is UPHOOHNVEDZTIU-SESVDKBCSA-N. The full InChI is InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(19(15)23-5)8-10-18-20(3,13-22)11-6-12-21(17,18)4/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21+/m0/s1.
What are the key properties of (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde?
(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde has a molecular weight of 314.47 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde is sourced from PubChem (CID 24764342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).