(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol

C21H34O8 — CID 129276305

IUPAC(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol
SMILESCC1CC[C@@]2(O)C3(OC4(O)C[C@]2(C)[C@]2(CO)C(O)C(O)(C(C)C)C4(C)C32O)C1O
InChIInChI=1S/C21H34O8/c1-10(2)19(27)13(24)16(9-22)14(4)8-18(26)15(19,5)21(16,28)20(29-18)12(23)11(3)6-7-17(14,20)25/h10-13,22-28H,6-9H2,1-5H3/t11?,12?,13?,14-,15?,16+,17+,18?,19?,20?,21?/m1/s1
InChIKeyIEQVSPIIMXIGOR-RJYYXZGLSA-N
MW414.50 g/mol
LogP-1.13
Rot. Bonds2

About (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol

(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol (PubChem CID 129276305) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol.

Molecular Properties

Compound Name(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol
PubChem CID129276305
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol
SMILESCC1CC[C@@]2(O)C3(OC4(O)C[C@]2(C)[C@]2(CO)C(O)C(O)(C(C)C)C4(C)C32O)C1O
InChIInChI=1S/C21H34O8/c1-10(2)19(27)13(24)16(9-22)14(4)8-18(26)15(19,5)21(16,28)20(29-18)12(23)11(3)6-7-17(14,20)25/h10-13,22-28H,6-9H2,1-5H3/t11?,12?,13?,14-,15?,16+,17+,18?,19?,20?,21?/m1/s1
InChIKeyIEQVSPIIMXIGOR-RJYYXZGLSA-N
XLogP-1.13
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 5-1.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol?
The IUPAC name of (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol (CID 129276305) is (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol.
What is the SMILES notation for (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol?
The canonical SMILES for (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol is CC1CC[C@@]2(O)C3(OC4(O)C[C@]2(C)[C@]2(CO)C(O)C(O)(C(C)C)C4(C)C32O)C1O.
What is the InChIKey of (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol?
The InChIKey is IEQVSPIIMXIGOR-RJYYXZGLSA-N. The full InChI is InChI=1S/C21H34O8/c1-10(2)19(27)13(24)16(9-22)14(4)8-18(26)15(19,5)21(16,28)20(29-18)12(23)11(3)6-7-17(14,20)25/h10-13,22-28H,6-9H2,1-5H3/t11?,12?,13?,14-,15?,16+,17+,18?,19?,20?,21?/m1/s1.
What are the key properties of (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol?
(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol has a molecular weight of 414.50 g/mol, XLogP of -1.13, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol is sourced from PubChem (CID 129276305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).