(3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one

C19H34O7 — CID 10499656

IUPAC(3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one
SMILESO=C(C[C@@H](O)CCOC1CCCCO1)C[C@@H](O)CCOC1CCCCO1
InChIInChI=1S/C19H34O7/c20-15(7-11-25-18-5-1-3-9-23-18)13-17(22)14-16(21)8-12-26-19-6-2-4-10-24-19/h15-16,18-21H,1-14H2/t15-,16-,18?,19?/m0/s1
InChIKeyVKHLRNTWMQUKEQ-XYCLOBBJSA-N
MW374.47 g/mol
LogP1.92
Rot. Bonds12

About (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one

(3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one (PubChem CID 10499656) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one.

Molecular Properties

Compound Name(3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one
PubChem CID10499656
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name(3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one
SMILESO=C(C[C@@H](O)CCOC1CCCCO1)C[C@@H](O)CCOC1CCCCO1
InChIInChI=1S/C19H34O7/c20-15(7-11-25-18-5-1-3-9-23-18)13-17(22)14-16(21)8-12-26-19-6-2-4-10-24-19/h15-16,18-21H,1-14H2/t15-,16-,18?,19?/m0/s1
InChIKeyVKHLRNTWMQUKEQ-XYCLOBBJSA-N
XLogP1.92
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one?
The IUPAC name of (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one (CID 10499656) is (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one.
What is the SMILES notation for (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one?
The canonical SMILES for (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one is O=C(C[C@@H](O)CCOC1CCCCO1)C[C@@H](O)CCOC1CCCCO1.
What is the InChIKey of (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one?
The InChIKey is VKHLRNTWMQUKEQ-XYCLOBBJSA-N. The full InChI is InChI=1S/C19H34O7/c20-15(7-11-25-18-5-1-3-9-23-18)13-17(22)14-16(21)8-12-26-19-6-2-4-10-24-19/h15-16,18-21H,1-14H2/t15-,16-,18?,19?/m0/s1.
What are the key properties of (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one?
(3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one has a molecular weight of 374.47 g/mol, XLogP of 1.92, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-3,7-dihydroxy-1,9-bis(oxan-2-yloxy)nonan-5-one is sourced from PubChem (CID 10499656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).