(4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one

C21H34O5 — CID 10570942

IUPAC(4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C[C@@]1(CCC[C@@H]1CC1OCCO1)O2
InChIInChI=1S/C21H34O5/c1-14(2)17-7-6-15(3)12-21(17)25-18(22)13-20(26-21)8-4-5-16(20)11-19-23-9-10-24-19/h14-17,19H,4-13H2,1-3H3/t15-,16-,17+,20-,21-/m1/s1
InChIKeyVIXIMUDVOJCGSZ-IJERAIBMSA-N
MW366.50 g/mol
LogP4.04
Rot. Bonds3

About (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one

(4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one (PubChem CID 10570942) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one.

Molecular Properties

Compound Name(4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one
PubChem CID10570942
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C[C@@]1(CCC[C@@H]1CC1OCCO1)O2
InChIInChI=1S/C21H34O5/c1-14(2)17-7-6-15(3)12-21(17)25-18(22)13-20(26-21)8-4-5-16(20)11-19-23-9-10-24-19/h14-17,19H,4-13H2,1-3H3/t15-,16-,17+,20-,21-/m1/s1
InChIKeyVIXIMUDVOJCGSZ-IJERAIBMSA-N
XLogP4.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one?
The IUPAC name of (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one (CID 10570942) is (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one.
What is the SMILES notation for (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one?
The canonical SMILES for (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one is CC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C[C@@]1(CCC[C@@H]1CC1OCCO1)O2.
What is the InChIKey of (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one?
The InChIKey is VIXIMUDVOJCGSZ-IJERAIBMSA-N. The full InChI is InChI=1S/C21H34O5/c1-14(2)17-7-6-15(3)12-21(17)25-18(22)13-20(26-21)8-4-5-16(20)11-19-23-9-10-24-19/h14-17,19H,4-13H2,1-3H3/t15-,16-,17+,20-,21-/m1/s1.
What are the key properties of (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one?
(4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one has a molecular weight of 366.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,7S,8S,11R)-4-(1,3-dioxolan-2-ylmethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one is sourced from PubChem (CID 10570942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).