(2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol

C20H36O3 — CID 59094731

IUPAC(2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol
SMILESC=CC(C)(C)[C@@H](O)C[C@@H]1CCOC2(C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C20H36O3/c1-7-19(5,6)18(21)12-16-10-11-22-20(23-16)13-15(4)8-9-17(20)14(2)3/h7,14-18,21H,1,8-13H2,2-6H3/t15-,16+,17+,18+,20?/m1/s1
InChIKeyAPICWDJKHKDGPB-BFILNUTMSA-N
MW324.51 g/mol
LogP4.54
Rot. Bonds5

About (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol

(2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol (PubChem CID 59094731) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol
PubChem CID59094731
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol
SMILESC=CC(C)(C)[C@@H](O)C[C@@H]1CCOC2(C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C20H36O3/c1-7-19(5,6)18(21)12-16-10-11-22-20(23-16)13-15(4)8-9-17(20)14(2)3/h7,14-18,21H,1,8-13H2,2-6H3/t15-,16+,17+,18+,20?/m1/s1
InChIKeyAPICWDJKHKDGPB-BFILNUTMSA-N
XLogP4.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol?
The IUPAC name of (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol (CID 59094731) is (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol?
The canonical SMILES for (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol is C=CC(C)(C)[C@@H](O)C[C@@H]1CCOC2(C[C@H](C)CC[C@H]2C(C)C)O1.
What is the InChIKey of (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol?
The InChIKey is APICWDJKHKDGPB-BFILNUTMSA-N. The full InChI is InChI=1S/C20H36O3/c1-7-19(5,6)18(21)12-16-10-11-22-20(23-16)13-15(4)8-9-17(20)14(2)3/h7,14-18,21H,1,8-13H2,2-6H3/t15-,16+,17+,18+,20?/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol?
(2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol has a molecular weight of 324.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-1-[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 59094731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).