(4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione

C17H16O6 — CID 167531234

IUPAC(4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione
SMILESCOC1=C[C@@H]2C(=O)c3cc(O)c([C@H](C)O)cc3C(=O)[C@@H]2C(O)=C1
InChIInChI=1S/C17H16O6/c1-7(18)9-5-10-11(6-13(9)19)16(21)12-3-8(23-2)4-14(20)15(12)17(10)22/h3-7,12,15,18-20H,1-2H3/t7-,12-,15-/m0/s1
InChIKeyBPNWQDMJNVPWOQ-AICRPDMGSA-N
MW316.31 g/mol
LogP2.04
Rot. Bonds2

About (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione

(4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 167531234) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name(4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione
PubChem CID167531234
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione
SMILESCOC1=C[C@@H]2C(=O)c3cc(O)c([C@H](C)O)cc3C(=O)[C@@H]2C(O)=C1
InChIInChI=1S/C17H16O6/c1-7(18)9-5-10-11(6-13(9)19)16(21)12-3-8(23-2)4-14(20)15(12)17(10)22/h3-7,12,15,18-20H,1-2H3/t7-,12-,15-/m0/s1
InChIKeyBPNWQDMJNVPWOQ-AICRPDMGSA-N
XLogP2.04
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione (CID 167531234) is (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione is COC1=C[C@@H]2C(=O)c3cc(O)c([C@H](C)O)cc3C(=O)[C@@H]2C(O)=C1.
What is the InChIKey of (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is BPNWQDMJNVPWOQ-AICRPDMGSA-N. The full InChI is InChI=1S/C17H16O6/c1-7(18)9-5-10-11(6-13(9)19)16(21)12-3-8(23-2)4-14(20)15(12)17(10)22/h3-7,12,15,18-20H,1-2H3/t7-,12-,15-/m0/s1.
What are the key properties of (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione?
(4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 316.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1,6-dihydroxy-7-[(1S)-1-hydroxyethyl]-3-methoxy-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 167531234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).