(3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol

C20H38O3 — CID 58932855

IUPAC(3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12CCC[C@@H](C[C@H](O)C(C)(C)CO)O2
InChIInChI=1S/C20H38O3/c1-14(2)17-9-8-15(3)12-20(17)10-6-7-16(23-20)11-18(22)19(4,5)13-21/h14-18,21-22H,6-13H2,1-5H3/t15-,16+,17+,18+,20?/m1/s1
InChIKeyBKDHKJLRPRIVQP-BFILNUTMSA-N
MW326.52 g/mol
LogP4.16
Rot. Bonds5

About (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol

(3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol (PubChem CID 58932855) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol
PubChem CID58932855
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12CCC[C@@H](C[C@H](O)C(C)(C)CO)O2
InChIInChI=1S/C20H38O3/c1-14(2)17-9-8-15(3)12-20(17)10-6-7-16(23-20)11-18(22)19(4,5)13-21/h14-18,21-22H,6-13H2,1-5H3/t15-,16+,17+,18+,20?/m1/s1
InChIKeyBKDHKJLRPRIVQP-BFILNUTMSA-N
XLogP4.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol?
The IUPAC name of (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol (CID 58932855) is (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol.
What is the SMILES notation for (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol?
The canonical SMILES for (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol is CC(C)[C@@H]1CC[C@@H](C)CC12CCC[C@@H](C[C@H](O)C(C)(C)CO)O2.
What is the InChIKey of (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol?
The InChIKey is BKDHKJLRPRIVQP-BFILNUTMSA-N. The full InChI is InChI=1S/C20H38O3/c1-14(2)17-9-8-15(3)12-20(17)10-6-7-16(23-20)11-18(22)19(4,5)13-21/h14-18,21-22H,6-13H2,1-5H3/t15-,16+,17+,18+,20?/m1/s1.
What are the key properties of (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol?
(3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol has a molecular weight of 326.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-4-[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]butane-1,3-diol is sourced from PubChem (CID 58932855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).