(6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol

C21H30O4 — CID 101251978

IUPAC(6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol
SMILESCO[C@H]1c2cc(C(C)C)c(O)c3c2[C@@]2(C)[C@@H](CCC(C)(C)[C@@H]2[C@H]1O)O3
InChIInChI=1S/C21H30O4/c1-10(2)11-9-12-14-18(15(11)22)25-13-7-8-20(3,4)19(21(13,14)5)16(23)17(12)24-6/h9-10,13,16-17,19,22-23H,7-8H2,1-6H3/t13-,16+,17+,19+,21-/m1/s1
InChIKeyYLLIQVMJPNPYBS-LVHFFVIDSA-N
MW346.47 g/mol
LogP4.03
Rot. Bonds2

About (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol

(6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol (PubChem CID 101251978) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol.

Molecular Properties

Compound Name(6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol
PubChem CID101251978
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol
SMILESCO[C@H]1c2cc(C(C)C)c(O)c3c2[C@@]2(C)[C@@H](CCC(C)(C)[C@@H]2[C@H]1O)O3
InChIInChI=1S/C21H30O4/c1-10(2)11-9-12-14-18(15(11)22)25-13-7-8-20(3,4)19(21(13,14)5)16(23)17(12)24-6/h9-10,13,16-17,19,22-23H,7-8H2,1-6H3/t13-,16+,17+,19+,21-/m1/s1
InChIKeyYLLIQVMJPNPYBS-LVHFFVIDSA-N
XLogP4.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol?
The IUPAC name of (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol (CID 101251978) is (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol.
What is the SMILES notation for (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol?
The canonical SMILES for (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol is CO[C@H]1c2cc(C(C)C)c(O)c3c2[C@@]2(C)[C@@H](CCC(C)(C)[C@@H]2[C@H]1O)O3.
What is the InChIKey of (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol?
The InChIKey is YLLIQVMJPNPYBS-LVHFFVIDSA-N. The full InChI is InChI=1S/C21H30O4/c1-10(2)11-9-12-14-18(15(11)22)25-13-7-8-20(3,4)19(21(13,14)5)16(23)17(12)24-6/h9-10,13,16-17,19,22-23H,7-8H2,1-6H3/t13-,16+,17+,19+,21-/m1/s1.
What are the key properties of (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol?
(6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol has a molecular weight of 346.47 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol is sourced from PubChem (CID 101251978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).