(2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene

C17H30O — CID 168803453

IUPAC(2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene
SMILESC[C@@H]1CC2OC3C[C@H](C)[C@H](C)CC3CC2C[C@@H]1C
InChIInChI=1S/C17H30O/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)18-16(14)7-12(10)3/h10-17H,5-9H2,1-4H3/t10-,11+,12+,13-,14?,15?,16?,17?
InChIKeyLDFBQERXVFAMAO-DVVFYMAVSA-N
MW250.43 g/mol
LogP4.51
Rot. Bonds

About (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene

(2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene (PubChem CID 168803453) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene.

Molecular Properties

Compound Name(2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene
PubChem CID168803453
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene
SMILESC[C@@H]1CC2OC3C[C@H](C)[C@H](C)CC3CC2C[C@@H]1C
InChIInChI=1S/C17H30O/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)18-16(14)7-12(10)3/h10-17H,5-9H2,1-4H3/t10-,11+,12+,13-,14?,15?,16?,17?
InChIKeyLDFBQERXVFAMAO-DVVFYMAVSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene?
The IUPAC name of (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene (CID 168803453) is (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene.
What is the SMILES notation for (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene?
The canonical SMILES for (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene is C[C@@H]1CC2OC3C[C@H](C)[C@H](C)CC3CC2C[C@@H]1C.
What is the InChIKey of (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene?
The InChIKey is LDFBQERXVFAMAO-DVVFYMAVSA-N. The full InChI is InChI=1S/C17H30O/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)18-16(14)7-12(10)3/h10-17H,5-9H2,1-4H3/t10-,11+,12+,13-,14?,15?,16?,17?.
What are the key properties of (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene?
(2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene has a molecular weight of 250.43 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene is sourced from PubChem (CID 168803453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).