(2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

C21H32O2 — CID 53496761

IUPAC(2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCOC(C)(C)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C21H32O2/c1-19(2)17-10-7-14-13-15(20(3,4)23-6)8-9-16(14)21(17,5)12-11-18(19)22/h8-9,13,17-18,22H,7,10-12H2,1-6H3/t17-,18-,21+/m0/s1
InChIKeyPLAWCHHGVYSNLQ-BBTUJRGHSA-N
MW316.49 g/mol
LogP4.57
Rot. Bonds2

About (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 53496761) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID53496761
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCOC(C)(C)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C21H32O2/c1-19(2)17-10-7-14-13-15(20(3,4)23-6)8-9-16(14)21(17,5)12-11-18(19)22/h8-9,13,17-18,22H,7,10-12H2,1-6H3/t17-,18-,21+/m0/s1
InChIKeyPLAWCHHGVYSNLQ-BBTUJRGHSA-N
XLogP4.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 53496761) is (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol is COC(C)(C)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.
What is the InChIKey of (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is PLAWCHHGVYSNLQ-BBTUJRGHSA-N. The full InChI is InChI=1S/C21H32O2/c1-19(2)17-10-7-14-13-15(20(3,4)23-6)8-9-16(14)21(17,5)12-11-18(19)22/h8-9,13,17-18,22H,7,10-12H2,1-6H3/t17-,18-,21+/m0/s1.
What are the key properties of (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 316.49 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 53496761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).