(4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one

C17H16O5 — CID 51694127

IUPAC(4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
SMILESCc1cc(O)c2c3c(c(O)c4c(c13)O[C@H](C)C4(C)C)C(=O)O2
InChIInChI=1S/C17H16O5/c1-6-5-8(18)14-10-9(6)15-12(17(3,4)7(2)21-15)13(19)11(10)16(20)22-14/h5,7,18-19H,1-4H3/t7-/m1/s1
InChIKeyZEQQGKYQWBIUCT-SSDOTTSWSA-N
MW300.31 g/mol
LogP3.15
Rot. Bonds

About (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one

(4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one (PubChem CID 51694127) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one.

Molecular Properties

Compound Name(4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
PubChem CID51694127
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
SMILESCc1cc(O)c2c3c(c(O)c4c(c13)O[C@H](C)C4(C)C)C(=O)O2
InChIInChI=1S/C17H16O5/c1-6-5-8(18)14-10-9(6)15-12(17(3,4)7(2)21-15)13(19)11(10)16(20)22-14/h5,7,18-19H,1-4H3/t7-/m1/s1
InChIKeyZEQQGKYQWBIUCT-SSDOTTSWSA-N
XLogP3.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one?
The IUPAC name of (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one (CID 51694127) is (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one.
What is the SMILES notation for (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one?
The canonical SMILES for (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one is Cc1cc(O)c2c3c(c(O)c4c(c13)O[C@H](C)C4(C)C)C(=O)O2.
What is the InChIKey of (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one?
The InChIKey is ZEQQGKYQWBIUCT-SSDOTTSWSA-N. The full InChI is InChI=1S/C17H16O5/c1-6-5-8(18)14-10-9(6)15-12(17(3,4)7(2)21-15)13(19)11(10)16(20)22-14/h5,7,18-19H,1-4H3/t7-/m1/s1.
What are the key properties of (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one?
(4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one has a molecular weight of 300.31 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,12-dihydroxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one is sourced from PubChem (CID 51694127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).