(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol

C20H32O6 — CID 129010919

IUPAC(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
SMILESCC1(C)[C@H]2O[C@H]2[C@H]2[C@](C)(O)[C@H]3CC[C@@H]4[C@@H](O)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O
InChIInChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1
InChIKeyVUMZHZYKXUYIHM-XPOVUJSPSA-N
MW368.47 g/mol
LogP0.18
Rot. Bonds

About (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol

(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol (PubChem CID 129010919) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol.

Molecular Properties

Compound Name(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
PubChem CID129010919
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
SMILESCC1(C)[C@H]2O[C@H]2[C@H]2[C@](C)(O)[C@H]3CC[C@@H]4[C@@H](O)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O
InChIInChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1
InChIKeyVUMZHZYKXUYIHM-XPOVUJSPSA-N
XLogP0.18
TPSA113.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol?
The IUPAC name of (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol (CID 129010919) is (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol.
What is the SMILES notation for (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol?
The canonical SMILES for (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol is CC1(C)[C@H]2O[C@H]2[C@H]2[C@](C)(O)[C@H]3CC[C@@H]4[C@@H](O)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O.
What is the InChIKey of (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol?
The InChIKey is VUMZHZYKXUYIHM-XPOVUJSPSA-N. The full InChI is InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1.
What are the key properties of (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol?
(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol has a molecular weight of 368.47 g/mol, XLogP of 0.18, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol is sourced from PubChem (CID 129010919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).