4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]

C22H34 — CID 142981651

IUPAC4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]
SMILESCC1C=CC=CC12CCC1C(CCC3CCCCC31C)C2C
InChIInChI=1S/C22H34/c1-16-8-4-7-14-22(16)15-12-20-19(17(22)2)11-10-18-9-5-6-13-21(18,20)3/h4,7-8,14,16-20H,5-6,9-13,15H2,1-3H3
InChIKeyUWEHOBSUWKPYKG-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.39
Rot. Bonds

About 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]

4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene] (PubChem CID 142981651) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene].

Molecular Properties

Compound Name4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]
PubChem CID142981651
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]
SMILESCC1C=CC=CC12CCC1C(CCC3CCCCC31C)C2C
InChIInChI=1S/C22H34/c1-16-8-4-7-14-22(16)15-12-20-19(17(22)2)11-10-18-9-5-6-13-21(18,20)3/h4,7-8,14,16-20H,5-6,9-13,15H2,1-3H3
InChIKeyUWEHOBSUWKPYKG-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene] with MolForge

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Related Compounds

acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane
CID 142981650
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711
(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole
CID 57104097
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]
CID 99567170
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187

Frequently Asked Questions

What is the IUPAC name of 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]?
The IUPAC name of 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene] (CID 142981651) is 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene].
What is the SMILES notation for 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]?
The canonical SMILES for 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene] is CC1C=CC=CC12CCC1C(CCC3CCCCC31C)C2C.
What is the InChIKey of 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]?
The InChIKey is UWEHOBSUWKPYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34/c1-16-8-4-7-14-22(16)15-12-20-19(17(22)2)11-10-18-9-5-6-13-21(18,20)3/h4,7-8,14,16-20H,5-6,9-13,15H2,1-3H3.
What are the key properties of 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]?
4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene] has a molecular weight of 298.51 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene] is sourced from PubChem (CID 142981651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).